MMsINC Database Search


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MMsINC code: MMs02506751

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

[nH]1cc(c2c1cccc2)CCN/C(=N/C#N)/NCc1ccccc1

InChI:

InChI=1/C19H19N5/c20-14-24-19(23-12-15-6-2-1-3-7-15)21-11-10-16-13-22-18-9-5-4-8-17(16)18/h1-9,13,22H,10-12H2,(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8411 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -4.0196	SlogP: 3.19325	Reactive groups: 0

Topological Properties
Globularity: 0.150427	Sterimol/B1: 2.51992	Sterimol/B2: 4.22292	Sterimol/B3: 4.89129
Sterimol/B4: 10.7944	Sterimol/L: 13.9214

Surface and Volume Properties
Accessible surface: 624.277	Positive charged surface: 372.436	Negative charged surface: 246.939	Volume: 320.25
Hydrophobic surface: 453.734	Hydrophilic surface: 170.543

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.